2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone

C27H27NO2 — CID 90674067

IUPAC2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone
SMILESCC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)c1ccccc1
InChIInChI=1S/C27H27NO2/c1-19-25-16-21-12-13-23(29)17-24(21)27(19,22-10-6-3-7-11-22)14-15-28(25)18-26(30)20-8-4-2-5-9-20/h2-13,17,19,25,29H,14-16,18H2,1H3
InChIKeyPPEDEQCHCNUPPC-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.83
Rot. Bonds4

About 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone

2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone (PubChem CID 90674067) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone
PubChem CID90674067
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone
SMILESCC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)c1ccccc1
InChIInChI=1S/C27H27NO2/c1-19-25-16-21-12-13-23(29)17-24(21)27(19,22-10-6-3-7-11-22)14-15-28(25)18-26(30)20-8-4-2-5-9-20/h2-13,17,19,25,29H,14-16,18H2,1H3
InChIKeyPPEDEQCHCNUPPC-UHFFFAOYSA-N
XLogP4.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone?
The IUPAC name of 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone (CID 90674067) is 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone is CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC(=O)c1ccccc1.
What is the InChIKey of 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone?
The InChIKey is PPEDEQCHCNUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19-25-16-21-12-13-23(29)17-24(21)27(19,22-10-6-3-7-11-22)14-15-28(25)18-26(30)20-8-4-2-5-9-20/h2-13,17,19,25,29H,14-16,18H2,1H3.
What are the key properties of 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone?
2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone has a molecular weight of 397.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone is sourced from PubChem (CID 90674067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).